Towards the high-throughput prediction of finite-temperature properties using the quasi-harmonic approximation
Ioanna Pallikara,
Jonathan M Skelton
Abstract:Lattice dynamics calculations within the quasi-harmonic approximation (QHA) provide an infrastructure for modelling the finite-temperature properties of periodic solids at a modest computational cost.
 With the recent widespread interest in materials discovery by data mining, a database of computed finite-temperature properties would be highly desirable.
 In this work we provide a first step toward this goal with a comparative study of the accuracy of five exchange-correlation functionals, span… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.